5-bromo-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one

C13H21BrN4O — CID 136805339

IUPAC5-bromo-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCC(C)N(CC1CCCNC1)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C13H21BrN4O/c1-9(2)18(7-10-4-3-5-15-6-10)12-11(14)13(19)17-8-16-12/h8-10,15H,3-7H2,1-2H3,(H,16,17,19)
InChIKeyOSSZOPYPBPGQMD-UHFFFAOYSA-N
MW329.24 g/mol
LogP1.75
Rot. Bonds4

About 5-bromo-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one

5-bromo-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136805339) has the molecular formula C13H21BrN4O and a molecular weight of 329.24 g/mol. Its IUPAC name is 5-bromo-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
PubChem CID136805339
Molecular FormulaC13H21BrN4O
Molecular Weight329.24 g/mol
Exact Mass328.09
IUPAC Name5-bromo-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCC(C)N(CC1CCCNC1)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C13H21BrN4O/c1-9(2)18(7-10-4-3-5-15-6-10)12-11(14)13(19)17-8-16-12/h8-10,15H,3-7H2,1-2H3,(H,16,17,19)
InChIKeyOSSZOPYPBPGQMD-UHFFFAOYSA-N
XLogP1.75
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136957962
5-Bromo-6-methyl-3-(piperidin-4-ylmethyl)pyrimidin-4-one
CID 66308118
5-Bromo-6-methyl-3-(2-piperidin-3-ylethyl)pyrimidin-4-one
CID 66309814
5-Bromo-6-methyl-3-(piperidin-3-ylmethyl)pyrimidin-4-one
CID 66309815
5-Bromo-3-(piperidin-3-ylmethyl)pyrimidin-4-one
CID 66310611
5-Bromo-6-methyl-3-(2-piperidin-4-ylethyl)pyrimidin-4-one
CID 113675699
1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-N-methylpiperidine-3-carboxamide
CID 136687959
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-bromo-1H-pyrimidin-6-one
CID 136687967
5-bromo-4-[(3,3-dimethylpiperidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136733817
5-bromo-4-(3-bromo-4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136749174
4-[(1-amino-3-methylpentan-3-yl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136757203
5-bromo-4-[4-(1-bromoethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136772459

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one (CID 136805339) is 5-bromo-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one is CC(C)N(CC1CCCNC1)c1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is OSSZOPYPBPGQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O/c1-9(2)18(7-10-4-3-5-15-6-10)12-11(14)13(19)17-8-16-12/h8-10,15H,3-7H2,1-2H3,(H,16,17,19).
What are the key properties of 5-bromo-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 329.24 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136805339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).